vdW-DF activities

A new implementation of ab initio calculations, called vdW-DF, provides
efficient density functional theory calculations for general materials.
The method avoids double counting and provides simultaneous (and
consistent) accounts of both dispersive or van der Waals interactions
and of covalent, ionic, hydrogen and most metallic bonding. The method
is the result of a transatlantic collaboration, Chalmers-Rutgers,
and rests on a new parametrization of the density functional.
The method is proven highly efficient for molecules as well as
for extended systems and provides what appears to be a first
transferable (and parameter-free) account of both hard materials
and sparse matter, for example, soft and supramolecular systems.

The vdW-DF development and implementation are highlighted in the succesful Chalmers Materials Initiative
application and define some of the advanced computational challenges of
the Chalmers eScience initiative (eScience).

The 2005 international evaluation of the Swedish
"Vetenskapsrådet" (VR) condensed-matter physics program
was highly positive. The review board found Swedish contributions
to the vdW-DF development "outstanding". Corresponding appraisals
exist for the american activity led by our collaborator, Prof. David C.
Langreth.
A pdf copy (mirror) of the 2005 VR evaluation report is
available here.